In-Silico Structure Database (LMISSD)
Common Name
PG(18:2(9Z,12Z)/22:2(13Z,16Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010364
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
826.572388
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
XUCBELRZOBRLHE-MBZMYTLASA-N
InChi (Click to copy)
InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,43-44,47-48H,3-10,15-16,20-22,24-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,23-18-/t43-,44+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
896.25
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.00
Molar Refractivity
235.69